MMsINC Database Search


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MMsINC code: MMs02696069

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C(=O)NNC(=O)COc1ccccc1C(C)C

InChI:

InChI=1/C18H19ClN2O3/c1-12(2)13-7-4-6-10-16(13)24-11-17(22)20-21-18(23)14-8-3-5-9-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.704 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -5.58542	SlogP: 3.3034	Reactive groups: 0

Topological Properties
Globularity: 0.0195383	Sterimol/B1: 2.37296	Sterimol/B2: 2.56773	Sterimol/B3: 4.87553
Sterimol/B4: 7.39378	Sterimol/L: 18.3207

Surface and Volume Properties
Accessible surface: 622.783	Positive charged surface: 340.791	Negative charged surface: 281.992	Volume: 325.375
Hydrophobic surface: 480.918	Hydrophilic surface: 141.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.